4,4-difluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 718669
• Molecular Formular: C10H12F2N2OS
• Molecular Mass: 246.2768864
• Monoisotopic Mass: 246.06384045
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1csc(n1)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C10H12F2N2OS/c1-7-13-8(6-16-7)9(15)14-4-2-10(11,12)3-5-14/h6H,2-5H2,1H3
• InChIKey: XBTFCAZOQYQZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4,4-difluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 4,4-difluoro-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5086671
• LogD (pH = 7.4): 1.5086701
• Log P: 1.5086701
• Molar Refractivity: 55.8095 cm^3
• Polarizability: 20.878206 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: -0.24
• LOG S: -2.1
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1